element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_ab3c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9086', '1.1172017', '0.98455548', '77.5773', '0.010641679', '0.53360505', '0.60744634', '0.31325195', '0.6755573', '0.64374429', '0.65354344', '0.64086801', '0.21786432', '0.017112973', '0.27397605', '0.0079509819', '0.99712168', '0.7624509', '0.31369043', '0.13088159', '0.4325114'] Parameter values for parameter set 1: ['7.0564', '1.1713622', '0.96143926', '63.6435', '0.057988248', '0.78805242', '0.79734722', '0.078012218', '0.44051735', '0.42118786', '0.057064074', '0.79602423', '0.30396283', '0.30104058', '0.23891328', '0.20477451', '0.99884839', '0.78050211', '0.39343957', '0.1821394', '0.36887475'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.01064168 0. ] [0. 0.53360505 0.5 ] [0.39255366 0.31325195 0.3244427 ] [0.35625571 0.65354344 0.35913199] [0.78213568 0.01711297 0.72602395] [0.99204902 0.99712168 0.2375491 ] [0.68630957 0.13088159 0.5674886 ]] spacegroup = 5 cell = [[6.9086, 0, 0], [0, 7.7183, 0], [1.4632400856022, 0, 6.6426479706429]] ========================================= Step Time Energy fmax BFGS: 0 15:47:52 -147.178994 23.189044 BFGS: 1 15:47:52 -156.151008 30.164541 BFGS: 2 15:47:52 -155.116028 17.694491 BFGS: 3 15:47:53 -155.354324 5.626367 BFGS: 4 15:47:54 -156.731138 5.849024 BFGS: 5 15:47:54 -154.373818 28.523032 BFGS: 6 15:47:54 -157.580912 4.264136 BFGS: 7 15:47:55 -157.783248 2.227887 BFGS: 8 15:47:55 -157.723266 10.188005 BFGS: 9 15:47:56 -157.865747 3.922519 BFGS: 10 15:47:56 -157.878676 1.987648 BFGS: 11 15:47:57 -157.907140 1.679180 BFGS: 12 15:47:58 -157.949023 1.645273 BFGS: 13 15:47:59 -157.965592 0.571331 BFGS: 14 15:47:59 -157.993118 1.140755 BFGS: 15 15:47:59 -158.029220 1.548911 BFGS: 16 15:48:00 -158.058668 1.726373 BFGS: 17 15:48:00 -158.085108 1.635131 BFGS: 18 15:48:00 -158.108451 1.244040 BFGS: 19 15:48:00 -158.128912 0.453037 BFGS: 20 15:48:01 -158.142192 0.651511 BFGS: 21 15:48:01 -158.147220 0.585809 BFGS: 22 15:48:02 -158.154123 0.385379 BFGS: 23 15:48:02 -158.157372 0.109776 BFGS: 24 15:48:02 -158.160573 0.122067 BFGS: 25 15:48:02 -158.163093 0.096838 BFGS: 26 15:48:02 -158.166360 0.084417 BFGS: 27 15:48:02 -158.166798 0.094663 BFGS: 28 15:48:02 -158.167197 0.133836 BFGS: 29 15:48:02 -158.166967 0.136227 BFGS: 30 15:48:02 -158.166272 0.119397 BFGS: 31 15:48:03 -158.166335 0.093983 BFGS: 32 15:48:03 -158.161353 0.142644 BFGS: 33 15:48:03 -158.166156 0.080796 BFGS: 34 15:48:03 -158.167770 0.081513 BFGS: 35 15:48:03 -158.170770 0.105549 BFGS: 36 15:48:04 -158.172232 0.114880 BFGS: 37 15:48:04 -158.173488 0.106238 BFGS: 38 15:48:04 -158.174128 0.140615 BFGS: 39 15:48:04 -158.175683 0.092019 BFGS: 40 15:48:04 -158.178835 0.083465 BFGS: 41 15:48:05 -158.181500 0.092187 BFGS: 42 15:48:05 -158.183638 0.060019 BFGS: 43 15:48:05 -158.185011 0.046835 BFGS: 44 15:48:06 -158.185966 0.069200 BFGS: 45 15:48:06 -158.186721 0.082750 BFGS: 46 15:48:07 -158.187079 0.048406 BFGS: 47 15:48:07 -158.187229 0.023476 BFGS: 48 15:48:08 -158.187442 0.051729 BFGS: 49 15:48:08 -158.187878 0.076724 BFGS: 50 15:48:09 -158.188448 0.061760 BFGS: 51 15:48:09 -158.188851 0.027819 BFGS: 52 15:48:09 -158.187049 0.700997 BFGS: 53 15:48:10 -158.189502 0.238126 BFGS: 54 15:48:10 -158.189682 0.059017 BFGS: 55 15:48:11 -158.189634 0.023525 BFGS: 56 15:48:12 -158.189597 0.021971 BFGS: 57 15:48:13 -158.189595 0.023471 BFGS: 58 15:48:13 -158.189675 0.038220 BFGS: 59 15:48:13 -158.189900 0.046374 BFGS: 60 15:48:14 -158.190248 0.038629 BFGS: 61 15:48:14 -158.190577 0.017057 BFGS: 62 15:48:14 -158.190742 0.012021 BFGS: 63 15:48:15 -158.190729 0.016397 BFGS: 64 15:48:16 -158.190607 0.014171 BFGS: 65 15:48:17 -158.190464 0.005869 BFGS: 66 15:48:18 -158.190363 0.005351 BFGS: 67 15:48:19 -158.190328 0.007013 BFGS: 68 15:48:19 -158.190342 0.003935 BFGS: 69 15:48:19 -158.190359 0.002479 BFGS: 70 15:48:20 -158.190364 0.002407 BFGS: 71 15:48:20 -158.190366 0.002417 BFGS: 72 15:48:21 -158.190368 0.002484 BFGS: 73 15:48:21 -158.190370 0.002593 BFGS: 74 15:48:21 -158.190370 0.002721 BFGS: 75 15:48:22 -158.190366 0.002727 BFGS: 76 15:48:22 -158.190356 0.002379 BFGS: 77 15:48:22 -158.190345 0.001787 BFGS: 78 15:48:22 -158.190341 0.001463 BFGS: 79 15:48:22 -158.190340 0.001408 BFGS: 80 15:48:22 -158.190340 0.001402 BFGS: 81 15:48:22 -158.190340 0.001411 BFGS: 82 15:48:22 -158.190340 0.001414 BFGS: 83 15:48:23 -158.190340 0.001437 BFGS: 84 15:48:23 -158.190340 0.001457 BFGS: 85 15:48:23 -158.190339 0.001495 BFGS: 86 15:48:24 -158.190338 0.001892 BFGS: 87 15:48:24 -158.190335 0.002771 BFGS: 88 15:48:25 -158.190330 0.003969 BFGS: 89 15:48:25 -158.190320 0.005210 BFGS: 90 15:48:25 -158.190305 0.005416 BFGS: 91 15:48:25 -158.190292 0.003498 BFGS: 92 15:48:26 -158.190290 0.001023 BFGS: 93 15:48:26 -158.190292 0.000074 BFGS: 94 15:48:26 -158.190293 0.000009 BFGS: 95 15:48:26 -158.190293 0.000001 BFGS: 96 15:48:27 -158.190293 0.000000 BFGS: 97 15:48:27 -158.190293 0.000000 BFGS: 98 15:48:28 -158.190293 0.000000 Minimization converged after 98 steps. Maximum force component: 7.015702223011104e-09 eV/Angstrom Maximum stress component: 3.651716460946701e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.54702855e-36 3.24143980e-02 1.84654167e-35] [5.00000000e-01 5.32414398e-01 8.51567038e-18] [8.15804922e-17 5.49271596e-01 5.00000000e-01] [5.00000000e-01 4.92715960e-02 5.00000000e-01] [3.96963555e-01 3.11032049e-01 3.04854586e-01] [6.03036445e-01 3.11032049e-01 6.95145414e-01] [8.96963555e-01 8.11032049e-01 3.04854586e-01] [1.03036445e-01 8.11032049e-01 6.95145414e-01] [3.60811082e-01 6.40340772e-01 3.75975224e-01] [6.39188918e-01 6.40340772e-01 6.24024776e-01] [8.60811082e-01 1.40340772e-01 3.75975224e-01] [1.39188918e-01 1.40340772e-01 6.24024776e-01] [7.77467961e-01 1.41262295e-02 7.33937681e-01] [2.22532039e-01 1.41262295e-02 2.66062319e-01] [2.77467961e-01 5.14126230e-01 7.33937681e-01] [7.22532039e-01 5.14126230e-01 2.66062319e-01] [9.95794410e-01 9.94682808e-01 2.32782826e-01] [4.20559016e-03 9.94682808e-01 7.67217174e-01] [4.95794410e-01 4.94682808e-01 2.32782826e-01] [5.04205590e-01 4.94682808e-01 7.67217174e-01] [6.81913961e-01 1.33010142e-01 5.83611791e-01] [3.18086039e-01 1.33010142e-01 4.16388209e-01] [1.81913961e-01 6.33010142e-01 5.83611791e-01] [8.18086039e-01 6.33010142e-01 4.16388209e-01]] cellpar = Cell([[6.787124480803107, 2.1690152003260798e-18, 0.11128281767521903], [2.5753319968908032e-18, 7.723182735703748, 2.88425830062096e-18], [1.5453351664994288, 2.9832397094892114e-18, 6.544043525898623]]) forces = [[-7.54522097e-28 -2.26274206e-09 -8.45031484e-28] [-7.54522097e-28 -2.26274206e-09 -8.45031484e-28] [ 1.47514905e-27 4.42383573e-09 1.65210191e-27] [ 1.47514905e-27 4.42383573e-09 1.65210191e-27] [ 1.95562424e-09 4.04419048e-09 -1.17375734e-09] [-1.95562424e-09 4.04419048e-09 1.17375734e-09] [ 1.95562424e-09 4.04419048e-09 -1.17375734e-09] [-1.95562424e-09 4.04419048e-09 1.17375734e-09] [-1.17928016e-09 -7.01570222e-09 4.16060884e-10] [ 1.17928016e-09 -7.01570222e-09 -4.16060884e-10] [-1.17928016e-09 -7.01570222e-09 4.16060884e-10] [ 1.17928016e-09 -7.01570222e-09 -4.16060884e-10] [ 4.08463090e-09 3.11159835e-09 -2.78439228e-09] [-4.08463090e-09 3.11159835e-09 2.78439228e-09] [ 4.08463090e-09 3.11159835e-09 -2.78439228e-09] [-4.08463090e-09 3.11159835e-09 2.78439228e-09] [ 5.68739480e-09 -3.69830029e-09 1.62890433e-09] [-5.68739480e-09 -3.69830029e-09 -1.62890433e-09] [ 5.68739480e-09 -3.69830029e-09 1.62890433e-09] [-5.68739480e-09 -3.69830029e-09 -1.62890433e-09] [-3.28108576e-09 2.47766560e-09 5.73404410e-09] [ 3.28108576e-09 2.47766560e-09 -5.73404410e-09] [-3.28108576e-09 2.47766560e-09 5.73404410e-09] [ 3.28108576e-09 2.47766560e-09 -5.73404410e-09]] stress = [ 3.49058026e-10 3.65171646e-10 1.64129131e-10 -6.02199576e-29 1.05287430e-10 3.33736649e-29] energy per atom = -6.495249123257458 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.05798825 0. ] [0. 0.78805242 0.5 ] [0.20265278 0.07801222 0.55948265] [0.57881214 0.05706407 0.20397577] [0.69603717 0.30104058 0.76108672] [0.79522549 0.99884839 0.21949789] [0.60656043 0.1821394 0.63112525]] spacegroup = 5 cell = [[7.0564, 0, 0], [0, 8.2656, 0], [3.0119239771333, 0, 6.0790657543713]] ========================================= Step Time Energy fmax BFGS: 0 15:48:36 -152.416797 15.740557 BFGS: 1 15:48:37 -155.388882 21.596436 BFGS: 2 15:48:38 -155.100240 50.452905 BFGS: 3 15:48:38 -155.532371 3.721002 BFGS: 4 15:48:39 -156.764592 4.001860 BFGS: 5 15:48:39 -157.598690 4.619646 BFGS: 6 15:48:40 -154.176429 13.249528 BFGS: 7 15:48:41 -157.980540 4.235293 BFGS: 8 15:48:42 -157.716575 36.985114 BFGS: 9 15:48:43 -158.082812 3.417638 BFGS: 10 15:48:43 -158.133174 1.856021 BFGS: 11 15:48:44 -158.134613 6.375117 BFGS: 12 15:48:44 -158.164102 0.322588 BFGS: 13 15:48:45 -158.175105 0.325138 BFGS: 14 15:48:45 -158.202935 0.290161 BFGS: 15 15:48:46 -158.211919 0.256000 BFGS: 16 15:48:46 -158.233762 0.568317 BFGS: 17 15:48:47 -158.243753 0.526891 BFGS: 18 15:48:47 -158.257190 0.554091 BFGS: 19 15:48:48 -158.281900 1.719132 BFGS: 20 15:48:48 -154.289035 80.061396 BFGS: 21 15:48:49 -158.293561 1.171914 BFGS: 22 15:48:49 -158.300789 1.163501 BFGS: 23 15:48:50 -158.332878 1.521756 BFGS: 24 15:48:50 -158.343198 1.262779 BFGS: 25 15:48:50 -158.353511 0.268967 BFGS: 26 15:48:50 -158.360878 0.259322 BFGS: 27 15:48:50 -158.365617 0.438714 BFGS: 28 15:48:50 -158.367242 0.341191 BFGS: 29 15:48:51 -158.368255 0.374633 BFGS: 30 15:48:52 -158.370077 0.508430 BFGS: 31 15:48:52 -158.375260 0.769302 BFGS: 32 15:48:53 -158.382996 0.865215 BFGS: 33 15:48:53 -158.391085 0.839676 BFGS: 34 15:48:54 -158.399562 0.729873 BFGS: 35 15:48:54 -158.407769 0.593056 BFGS: 36 15:48:55 -158.415142 0.856677 BFGS: 37 15:48:55 -158.420382 0.859350 BFGS: 38 15:48:56 -158.424048 0.946026 BFGS: 39 15:48:56 -158.428734 0.865399 BFGS: 40 15:48:57 -158.432559 0.649070 BFGS: 41 15:48:58 -158.437785 0.504346 BFGS: 42 15:48:58 -158.443395 0.396478 BFGS: 43 15:48:59 -158.449720 0.261204 BFGS: 44 15:48:59 -158.456835 0.173988 BFGS: 45 15:49:00 -158.462962 0.155303 BFGS: 46 15:49:00 -158.468685 0.331638 BFGS: 47 15:49:00 -158.474555 0.300331 BFGS: 48 15:49:01 -158.479231 0.499813 BFGS: 49 15:49:01 -158.483358 0.388859 BFGS: 50 15:49:02 -158.488673 0.414552 BFGS: 51 15:49:02 -158.493403 0.306480 BFGS: 52 15:49:02 -158.497533 0.337473 BFGS: 53 15:49:03 -158.503675 0.411614 BFGS: 54 15:49:03 -158.508474 0.427885 BFGS: 55 15:49:03 -158.513575 0.337075 BFGS: 56 15:49:03 -158.517834 0.497066 BFGS: 57 15:49:04 -158.522861 0.460675 BFGS: 58 15:49:04 -158.526798 0.589016 BFGS: 59 15:49:05 -158.530972 0.333783 BFGS: 60 15:49:05 -158.532795 0.574642 BFGS: 61 15:49:05 -158.534498 0.201559 BFGS: 62 15:49:05 -158.536480 0.168197 BFGS: 63 15:49:06 -158.536717 0.365986 BFGS: 64 15:49:06 -158.536217 0.432923 BFGS: 65 15:49:06 -158.535788 0.528948 BFGS: 66 15:49:07 -158.535212 0.407430 BFGS: 67 15:49:07 -158.534939 0.365011 BFGS: 68 15:49:08 -158.536785 0.267832 BFGS: 69 15:49:08 -158.538446 0.322636 BFGS: 70 15:49:09 -158.542205 0.245226 BFGS: 71 15:49:09 -158.544622 0.171637 BFGS: 72 15:49:10 -158.545911 0.063820 BFGS: 73 15:49:10 -158.545827 0.091144 BFGS: 74 15:49:11 -158.545624 0.107567 BFGS: 75 15:49:12 -158.545536 0.124296 BFGS: 76 15:49:12 -158.545657 0.136885 BFGS: 77 15:49:13 -158.546083 0.129856 BFGS: 78 15:49:13 -158.546694 0.092632 BFGS: 79 15:49:13 -158.547251 0.050751 BFGS: 80 15:49:14 -158.547667 0.044624 BFGS: 81 15:49:14 -158.547825 0.063955 BFGS: 82 15:49:14 -158.547741 0.058118 BFGS: 83 15:49:15 -158.547637 0.038874 BFGS: 84 15:49:15 -158.547593 0.024545 BFGS: 85 15:49:16 -158.547575 0.009867 BFGS: 86 15:49:16 -158.547580 0.003729 BFGS: 87 15:49:16 -158.547600 0.008483 BFGS: 88 15:49:16 -158.547623 0.011973 BFGS: 89 15:49:16 -158.547653 0.015215 BFGS: 90 15:49:16 -158.547691 0.019048 BFGS: 91 15:49:17 -158.547738 0.024235 BFGS: 92 15:49:17 -158.547788 0.031081 BFGS: 93 15:49:17 -158.547834 0.039313 BFGS: 94 15:49:17 -158.547865 0.046238 BFGS: 95 15:49:17 -158.547875 0.046722 BFGS: 96 15:49:17 -158.547868 0.035116 BFGS: 97 15:49:17 -158.547867 0.018190 BFGS: 98 15:49:17 -158.547886 0.005386 BFGS: 99 15:49:17 -158.547903 0.002136 BFGS: 100 15:49:17 -158.547910 0.000751 BFGS: 101 15:49:17 -158.547911 0.000167 BFGS: 102 15:49:17 -158.547911 0.000036 BFGS: 103 15:49:17 -158.547911 0.000006 BFGS: 104 15:49:17 -158.547911 0.000007 BFGS: 105 15:49:17 -158.547911 0.000001 BFGS: 106 15:49:17 -158.547911 0.000001 BFGS: 107 15:49:17 -158.547911 0.000000 BFGS: 108 15:49:17 -158.547911 0.000000 BFGS: 109 15:49:18 -158.547911 0.000000 Minimization converged after 109 steps. Maximum force component: 4.392068202607421e-09 eV/Angstrom Maximum stress component: 5.582962925557336e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.47069451e-34 6.43445374e-02 1.23779204e-34] [5.00000000e-01 5.64344537e-01 0.00000000e+00] [1.49096855e-16 7.84427241e-01 5.00000000e-01] [5.00000000e-01 2.84427241e-01 5.00000000e-01] [2.05137550e-01 8.69519996e-02 5.72770359e-01] [7.94862450e-01 8.69519996e-02 4.27229641e-01] [7.05137550e-01 5.86952000e-01 5.72770359e-01] [2.94862450e-01 5.86952000e-01 4.27229641e-01] [5.84729279e-01 4.83156985e-02 2.34416830e-01] [4.15270721e-01 4.83156985e-02 7.65583170e-01] [8.47292794e-02 5.48315698e-01 2.34416830e-01] [9.15270721e-01 5.48315698e-01 7.65583170e-01] [6.76458806e-01 2.97041862e-01 7.57262992e-01] [3.23541194e-01 2.97041862e-01 2.42737008e-01] [1.76458806e-01 7.97041862e-01 7.57262992e-01] [8.23541194e-01 7.97041862e-01 2.42737008e-01] [8.02487929e-01 9.96153074e-01 2.25186601e-01] [1.97512071e-01 9.96153074e-01 7.74813399e-01] [3.02487929e-01 4.96153074e-01 2.25186601e-01] [6.97512071e-01 4.96153074e-01 7.74813399e-01] [6.00688111e-01 1.87276473e-01 6.25586502e-01] [3.99311889e-01 1.87276473e-01 3.74413498e-01] [1.00688111e-01 6.87276473e-01 6.25586502e-01] [8.99311889e-01 6.87276473e-01 3.74413498e-01]] cellpar = Cell([[7.4053406346498125, 6.682722206735732e-18, 0.37694851667809554], [7.789157054835615e-18, 7.916889176347956, 1.508695608216084e-17], [3.4907528870538664, 1.4060080839974336e-17, 6.401446543284881]]) forces = [[-2.64708279e-28 -2.69049153e-10 -5.12718149e-28] [-2.64708279e-28 -2.69049153e-10 -5.12718149e-28] [-6.77437220e-28 -6.88546316e-10 -1.31214013e-27] [-6.77437220e-28 -6.88546316e-10 -1.31214013e-27] [ 1.23886264e-09 -3.45584033e-10 1.46580796e-10] [-1.23886264e-09 -3.45584033e-10 -1.46580796e-10] [ 1.23886264e-09 -3.45584033e-10 1.46580796e-10] [-1.23886264e-09 -3.45584033e-10 -1.46580796e-10] [ 2.46486990e-10 -6.41345170e-11 6.21069402e-10] [-2.46486990e-10 -6.41345170e-11 -6.21069402e-10] [ 2.46486990e-10 -6.41345170e-11 6.21069402e-10] [-2.46486990e-10 -6.41345170e-11 -6.21069402e-10] [-8.38276454e-10 7.57364483e-10 -5.08369504e-10] [ 8.38276454e-10 7.57364483e-10 5.08369504e-10] [-8.38276454e-10 7.57364483e-10 -5.08369504e-10] [ 8.38276454e-10 7.57364483e-10 5.08369504e-10] [-1.31975377e-09 2.73119253e-09 1.86430639e-09] [ 1.31975377e-09 2.73119253e-09 -1.86430639e-09] [-1.31975377e-09 2.73119253e-09 1.86430639e-09] [ 1.31975377e-09 2.73119253e-09 -1.86430639e-09] [ 4.39206820e-09 -2.60004427e-09 1.27753759e-09] [-4.39206820e-09 -2.60004427e-09 -1.27753759e-09] [ 4.39206820e-09 -2.60004427e-09 1.27753759e-09] [-4.39206820e-09 -2.60004427e-09 -1.27753759e-09]] stress = [-5.11351216e-12 2.26966644e-11 4.52916607e-11 3.82779136e-29 -5.58296293e-11 4.06075596e-29] energy per atom = -6.5101498739809776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1